# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 08:58:39 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: (4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 LP3  LP3  '(4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide'  ligand  89  35  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LP3
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LP3  C1    C  CH2    0  -0.167   -6.8332   2.1868   0.4140
 LP3  C2    C  CH1    0  -0.052   -5.6394   1.2574   0.2454
 LP3  C3    C  CH2    0  -0.186   -4.4681   1.8172   1.0338
 LP3  C4    C  CH2    0  -0.183  -11.2833   0.4675  -0.9589
 LP3  C5    C  CH2    0  -0.339  -11.1830  -0.9743  -1.4055
 LP3  C6    C  CH3    0  -0.574  -10.6268  -1.8166   0.8562
 LP3  C7    C  CH3    0  -0.546  -10.6088  -3.2912  -1.0667
 LP3  C8    C  CH3    0  -0.556   -8.8600  -1.6464  -0.8084
 LP3  C11   C  C      0   0.606   -2.1542   1.4119   1.2426
 LP3  C12   C  CH2    0  -0.580   -1.0357   0.4733   0.8773
 LP3  C13   C  CH2    0  -0.419    0.3283   1.1498   0.8742
 LP3  C14   C  CH2    0  -0.416    1.4669   0.1707   0.6194
 LP3  C15   C  CH2    0  -0.413    2.8209   0.8650   0.5365
 LP3  C16   C  CH2    0  -0.413    3.9942  -0.0990   0.4167
 LP3  C17   C  CH2    0  -0.412    5.3361   0.6110   0.2864
 LP3  C18   C  CH2    0  -0.412    6.5233  -0.3416   0.2213
 LP3  C19   C  CH2    0  -0.412    7.8588   0.3766   0.0723
 LP3  C20   C  CH2    0  -0.412    9.0527  -0.5689   0.0261
 LP3  C21   C  CH2    0  -0.412   10.3849   0.1543  -0.1279
 LP3  C22   C  CH2    0  -0.412   11.5823  -0.7872  -0.1667
 LP3  C23   C  CH2    0  -0.412   12.9132  -0.0610  -0.3175
 LP3  C24   C  CH2    0  -0.411   14.1120  -1.0010  -0.3522
 LP3  C25   C  CH2    0  -0.411   15.4434  -0.2739  -0.4939
 LP3  C26   C  CH2    0  -0.406   16.6418  -1.2143  -0.5255
 LP3  C27   C  CH2    0  -0.419   17.9762  -0.4895  -0.6541
 LP3  C28   C  CH3    0  -0.662   19.1637  -1.4421  -0.6824
 LP3  N     N  NT     1  -0.379  -10.3148  -1.9071  -0.5972
 LP3  O2    O  OH1    0  -0.647   -5.9356  -0.0725   0.5889
 LP3  O3    O  O2     0  -0.458   -3.3202   1.0208   0.7396
 LP3  O11   O  O      0  -0.455   -2.0294   2.3977   1.9265
 LP3  O1P   O  OP    -1  -0.783   -9.7357   1.4508   1.3745
 LP3  O2P   O  O      0  -0.773   -9.6979   3.5314  -0.1799
 LP3  O3P   O  O2     0  -0.611   -7.8870   1.7263  -0.4014
 LP3  O4P   O  O2     0  -0.611  -10.0901   1.1844  -1.1630
 LP3  P     P  P      0   1.359   -9.4242   2.0794   0.0484
 LP3  H11   H  HCH2   0   0.212   -7.1244   2.2144   1.4723
 LP3  H12   H  HCH2   0   0.223   -6.5446   3.2051   0.1323
 LP3  H2    H  HCH1   0   0.243   -5.3635   1.2400  -0.8141
 LP3  H31   H  HCH2   0   0.239   -4.6748   1.7956   2.1088
 LP3  H32   H  HCH2   0   0.240   -4.2907   2.8568   0.7478
 LP3  H41   H  HCH2   0   0.241  -11.6339   0.5297   0.0731
 LP3  H42   H  HCH2   0   0.260  -12.0762   0.8947  -1.5803
 LP3  H51   H  HCH2   0   0.300  -12.1901  -1.3904  -1.3712
 LP3  H52   H  HCH2   0   0.302  -10.8316  -1.0398  -2.4351
 LP3  H61   H  HCH3   0   0.289  -11.6935  -1.9678   1.0018
 LP3  H62   H  HCH3   0   0.292  -10.0755  -2.5965   1.3755
 LP3  H63   H  HCH3   0   0.302  -10.3282  -0.8433   1.2387
 LP3  H71   H  HCH3   0   0.294  -10.3950  -3.3619  -2.1301
 LP3  H72   H  HCH3   0   0.293   -9.9835  -3.9915  -0.5203
 LP3  H73   H  HCH3   0   0.294  -11.6557  -3.5187  -0.8857
 LP3  H81   H  HCH3   0   0.307   -8.5681  -0.7048  -0.3629
 LP3  H82   H  HCH3   0   0.283   -8.2987  -2.4528  -0.3434
 LP3  H83   H  HCH3   0   0.284   -8.6539  -1.6321  -1.8754
 LP3  H121  H  HCH2   0   0.263   -1.2445   0.0110  -0.0897
 LP3  H122  H  HCH2   0   0.277   -1.0482  -0.3424   1.6100
 LP3  H131  H  HCH2   0   0.226    0.4946   1.6488   1.8315
 LP3  H132  H  HCH2   0   0.225    0.3421   1.9339   0.1109
 LP3  H141  H  HCH2   0   0.213    1.2847  -0.3811  -0.3089
 LP3  H142  H  HCH2   0   0.213    1.4870  -0.5779   1.4192
 LP3  H151  H  HCH2   0   0.208    2.9611   1.4920   1.4242
 LP3  H152  H  HCH2   0   0.210    2.8229   1.5500  -0.3186
 LP3  H161  H  HCH2   0   0.207    3.8453  -0.7544  -0.4488
 LP3  H162  H  HCH2   0   0.207    4.0126  -0.7562   1.2934
 LP3  H171  H  HCH2   0   0.206    5.4681   1.2943   1.1330
 LP3  H172  H  HCH2   0   0.207    5.3268   1.2412  -0.6102
 LP3  H181  H  HCH2   0   0.206    6.3887  -1.0351  -0.6163
 LP3  H182  H  HCH2   0   0.206    6.5411  -0.9602   1.1258
 LP3  H191  H  HCH2   0   0.206    7.9868   1.0798   0.9029
 LP3  H192  H  HCH2   0   0.206    7.8437   0.9858  -0.8387
 LP3  H201  H  HCH2   0   0.206    8.9250  -1.2749  -0.8021
 LP3  H202  H  HCH2   0   0.206    9.0708  -1.1746   0.9393
 LP3  H211  H  HCH2   0   0.206   10.5096   0.8639   0.6978
 LP3  H212  H  HCH2   0   0.206   10.3679   0.7567  -1.0434
 LP3  H221  H  HCH2   0   0.206   11.4595  -1.4961  -0.9932
 LP3  H222  H  HCH2   0   0.206   11.5988  -1.3902   0.7484
 LP3  H231  H  HCH2   0   0.206   13.0342   0.6491   0.5082
 LP3  H232  H  HCH2   0   0.206   12.8977   0.5407  -1.2334
 LP3  H241  H  HCH2   0   0.206   13.9941  -1.7082  -1.1808
 LP3  H242  H  HCH2   0   0.206   14.1242  -1.6060   0.5616
 LP3  H251  H  HCH2   0   0.206   15.5602   0.4334   0.3349
 LP3  H252  H  HCH2   0   0.206   15.4327   0.3311  -1.4078
 LP3  H261  H  HCH2   0   0.206   16.5294  -1.9172  -1.3587
 LP3  H262  H  HCH2   0   0.205   16.6480  -1.8246   0.3850
 LP3  H271  H  HCH2   0   0.210   18.0875   0.2119   0.1789
 LP3  H272  H  HCH2   0   0.210   17.9719   0.1200  -1.5633
 LP3  H281  H  HCH3   0   0.225   20.1097  -0.9057  -0.7653
 LP3  H282  H  HCH3   0   0.215   19.2048  -2.0448   0.2271
 LP3  H283  H  HCH3   0   0.216   19.0965  -2.1279  -1.5287
 LP3  HO2   H  HOH1   0   0.445   -6.2836  -0.0923   1.4873

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 LP3  C1   C2    single  1.522  0.020  1.522
 LP3  C1   O3P   single  1.410  0.020  1.410
 LP3  C1   H11   single  0.970  0.020  1.090
 LP3  C1   H12   single  0.970  0.020  1.090
 LP3  C2   C3    single  1.519  0.020  1.519
 LP3  C2   O2    single  1.405  0.020  1.405
 LP3  C2   H2    single  0.970  0.020  1.090
 LP3  C3   O3    single  1.428  0.020  1.428
 LP3  C3   H31   single  0.970  0.020  1.090
 LP3  C3   H32   single  0.970  0.020  1.090
 LP3  C4   C5    single  1.513  0.020  1.513
 LP3  C4   O4P   single  1.407  0.020  1.407
 LP3  C4   H41   single  0.970  0.020  1.090
 LP3  C4   H42   single  0.970  0.020  1.090
 LP3  C5   N     single  1.509  0.020  1.509
 LP3  C5   H51   single  0.970  0.020  1.090
 LP3  C5   H52   single  0.970  0.020  1.090
 LP3  C6   N     single  1.489  0.020  1.489
 LP3  C6   H61   single  0.970  0.020  1.090
 LP3  C6   H62   single  0.970  0.020  1.090
 LP3  C6   H63   single  0.970  0.020  1.090
 LP3  C7   N     single  1.491  0.020  1.491
 LP3  C7   H71   single  0.970  0.020  1.090
 LP3  C7   H72   single  0.970  0.020  1.090
 LP3  C7   H73   single  0.970  0.020  1.090
 LP3  C8   N     single  1.493  0.020  1.493
 LP3  C8   H81   single  0.970  0.020  1.090
 LP3  C8   H82   single  0.970  0.020  1.090
 LP3  C8   H83   single  0.970  0.020  1.090
 LP3  C11  C12   single  1.505  0.020  1.505
 LP3  C11  O3    single  1.329  0.020  1.329
 LP3  C11  O11   double  1.206  0.020  1.206
 LP3  C12  C13   single  1.523  0.020  1.523
 LP3  C12  H121  single  0.970  0.020  1.090
 LP3  C12  H122  single  0.970  0.020  1.090
 LP3  C13  C14   single  1.523  0.020  1.523
 LP3  C13  H131  single  0.970  0.020  1.090
 LP3  C13  H132  single  0.970  0.020  1.090
 LP3  C14  C15   single  1.524  0.020  1.524
 LP3  C14  H141  single  0.970  0.020  1.090
 LP3  C14  H142  single  0.970  0.020  1.090
 LP3  C15  C16   single  1.523  0.020  1.523
 LP3  C15  H151  single  0.970  0.020  1.090
 LP3  C15  H152  single  0.970  0.020  1.090
 LP3  C16  C17   single  1.524  0.020  1.524
 LP3  C16  H161  single  0.970  0.020  1.090
 LP3  C16  H162  single  0.970  0.020  1.090
 LP3  C17  C18   single  1.524  0.020  1.524
 LP3  C17  H171  single  0.970  0.020  1.090
 LP3  C17  H172  single  0.970  0.020  1.090
 LP3  C18  C19   single  1.524  0.020  1.524
 LP3  C18  H181  single  0.970  0.020  1.090
 LP3  C18  H182  single  0.970  0.020  1.090
 LP3  C19  C20   single  1.524  0.020  1.524
 LP3  C19  H191  single  0.970  0.020  1.090
 LP3  C19  H192  single  0.970  0.020  1.090
 LP3  C20  C21   single  1.524  0.020  1.524
 LP3  C20  H201  single  0.970  0.020  1.090
 LP3  C20  H202  single  0.970  0.020  1.090
 LP3  C21  C22   single  1.524  0.020  1.524
 LP3  C21  H211  single  0.970  0.020  1.090
 LP3  C21  H212  single  0.970  0.020  1.090
 LP3  C22  C23   single  1.524  0.020  1.524
 LP3  C22  H221  single  0.970  0.020  1.090
 LP3  C22  H222  single  0.970  0.020  1.090
 LP3  C23  C24   single  1.524  0.020  1.524
 LP3  C23  H231  single  0.970  0.020  1.090
 LP3  C23  H232  single  0.970  0.020  1.090
 LP3  C24  C25   single  1.524  0.020  1.524
 LP3  C24  H241  single  0.970  0.020  1.090
 LP3  C24  H242  single  0.970  0.020  1.090
 LP3  C25  C26   single  1.524  0.020  1.524
 LP3  C25  H251  single  0.970  0.020  1.090
 LP3  C25  H252  single  0.970  0.020  1.090
 LP3  C26  C27   single  1.524  0.020  1.524
 LP3  C26  H261  single  0.970  0.020  1.090
 LP3  C26  H262  single  0.970  0.020  1.090
 LP3  C27  C28   single  1.523  0.020  1.523
 LP3  C27  H271  single  0.970  0.020  1.090
 LP3  C27  H272  single  0.970  0.020  1.090
 LP3  C28  H281  single  0.970  0.020  1.090
 LP3  C28  H282  single  0.970  0.020  1.090
 LP3  C28  H283  single  0.970  0.020  1.090
 LP3  O2   HO2   single  0.850  0.020  0.980
 LP3  O1P  P     deloc   1.500  0.020  1.500
 LP3  O2P  P     deloc   1.495  0.020  1.495
 LP3  O3P  P     single  1.640  0.020  1.640
 LP3  O4P  P     single  1.647  0.020  1.647

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 LP3  H12   C1   H11   107.12  3.000
 LP3  H12   C1   O3P   110.60  3.000
 LP3  H11   C1   O3P   111.56  3.000
 LP3  H12   C1   C2    109.42  3.000
 LP3  H11   C1   C2    109.27  3.000
 LP3  O3P   C1   C2    108.82  3.000
 LP3  H2    C2   O2    105.94  3.000
 LP3  H2    C2   C3    108.29  3.000
 LP3  O2    C2   C3    112.61  3.000
 LP3  H2    C2   C1    108.32  3.000
 LP3  O2    C2   C1    112.67  3.000
 LP3  C3    C2   C1    108.80  3.000
 LP3  H32   C3   H31   107.84  3.000
 LP3  H32   C3   O3    110.25  3.000
 LP3  H31   C3   O3    110.07  3.000
 LP3  H32   C3   C2    109.88  3.000
 LP3  H31   C3   C2    110.90  3.000
 LP3  O3    C3   C2    107.91  3.000
 LP3  H42   C4   H41   106.37  3.000
 LP3  H42   C4   O4P   109.46  3.000
 LP3  H41   C4   O4P   112.37  3.000
 LP3  H42   C4   C5    104.63  3.000
 LP3  H41   C4   C5    110.78  3.000
 LP3  O4P   C4   C5    112.74  3.000
 LP3  H52   C5   H51   107.74  3.000
 LP3  H52   C5   N     106.46  3.000
 LP3  H51   C5   N     106.18  3.000
 LP3  H52   C5   C4    110.95  3.000
 LP3  H51   C5   C4    107.05  3.000
 LP3  N     C5   C4    117.98  3.000
 LP3  H63   C6   H62   109.56  3.000
 LP3  H63   C6   H61   110.29  3.000
 LP3  H62   C6   H61   109.50  3.000
 LP3  H63   C6   N     109.89  3.000
 LP3  H62   C6   N     108.44  3.000
 LP3  H61   C6   N     109.14  3.000
 LP3  H73   C7   H72   109.63  3.000
 LP3  H73   C7   H71   109.81  3.000
 LP3  H72   C7   H71   109.69  3.000
 LP3  H73   C7   N     109.39  3.000
 LP3  H72   C7   N     109.06  3.000
 LP3  H71   C7   N     109.24  3.000
 LP3  H83   C8   H82   109.38  3.000
 LP3  H83   C8   H81   109.98  3.000
 LP3  H82   C8   H81   109.28  3.000
 LP3  H83   C8   N     109.03  3.000
 LP3  H82   C8   N     108.25  3.000
 LP3  H81   C8   N     110.90  3.000
 LP3  O11   C11  O3    123.09  3.000
 LP3  O11   C11  C12   124.77  3.000
 LP3  O3    C11  C12   112.13  3.000
 LP3  H122  C12  H121  105.94  3.000
 LP3  H122  C12  C13   110.00  3.000
 LP3  H121  C12  C13   110.95  3.000
 LP3  H122  C12  C11   107.05  3.000
 LP3  H121  C12  C11   109.69  3.000
 LP3  C13   C12  C11   112.90  3.000
 LP3  H132  C13  H131  106.38  3.000
 LP3  H132  C13  C14   109.54  3.000
 LP3  H131  C13  C14   109.05  3.000
 LP3  H132  C13  C12   109.34  3.000
 LP3  H131  C13  C12   109.73  3.000
 LP3  C14   C13  C12   112.61  3.000
 LP3  H142  C14  H141  106.12  3.000
 LP3  H142  C14  C15   109.55  3.000
 LP3  H141  C14  C15   109.34  3.000
 LP3  H142  C14  C13   109.32  3.000
 LP3  H141  C14  C13   109.96  3.000
 LP3  C15   C14  C13   112.36  3.000
 LP3  H152  C15  H151  105.92  3.000
 LP3  H152  C15  C16   109.44  3.000
 LP3  H151  C15  C16   109.10  3.000
 LP3  H152  C15  C14   109.21  3.000
 LP3  H151  C15  C14   109.29  3.000
 LP3  C16   C15  C14   113.60  3.000
 LP3  H162  C16  H161  106.00  3.000
 LP3  H162  C16  C17   109.46  3.000
 LP3  H161  C16  C17   109.32  3.000
 LP3  H162  C16  C15   109.24  3.000
 LP3  H161  C16  C15   109.63  3.000
 LP3  C17   C16  C15   112.96  3.000
 LP3  H172  C17  H171  105.94  3.000
 LP3  H172  C17  C18   109.34  3.000
 LP3  H171  C17  C18   109.20  3.000
 LP3  H172  C17  C16   109.30  3.000
 LP3  H171  C17  C16   109.30  3.000
 LP3  C18   C17  C16   113.49  3.000
 LP3  H182  C18  H181  106.00  3.000
 LP3  H182  C18  C19   109.42  3.000
 LP3  H181  C18  C19   109.34  3.000
 LP3  H182  C18  C17   109.29  3.000
 LP3  H181  C18  C17   109.43  3.000
 LP3  C19   C18  C17   113.11  3.000
 LP3  H192  C19  H191  105.96  3.000
 LP3  H192  C19  C20   109.30  3.000
 LP3  H191  C19  C20   109.25  3.000
 LP3  H192  C19  C18   109.34  3.000
 LP3  H191  C19  C18   109.31  3.000
 LP3  C20   C19  C18   113.41  3.000
 LP3  H202  C20  H201  106.00  3.000
 LP3  H202  C20  C21   109.40  3.000
 LP3  H201  C20  C21   109.35  3.000
 LP3  H202  C20  C19   109.31  3.000
 LP3  H201  C20  C19   109.35  3.000
 LP3  C21   C20  C19   113.18  3.000
 LP3  H212  C21  H211  105.98  3.000
 LP3  H212  C21  C22   109.30  3.000
 LP3  H211  C21  C22   109.26  3.000
 LP3  H212  C21  C20   109.37  3.000
 LP3  H211  C21  C20   109.31  3.000
 LP3  C22   C21  C20   113.35  3.000
 LP3  H222  C22  H221  105.99  3.000
 LP3  H222  C22  C23   109.37  3.000
 LP3  H221  C22  C23   109.36  3.000
 LP3  H222  C22  C21   109.30  3.000
 LP3  H221  C22  C21   109.32  3.000
 LP3  C23   C22  C21   113.23  3.000
 LP3  H232  C23  H231  105.99  3.000
 LP3  H232  C23  C24   109.31  3.000
 LP3  H231  C23  C24   109.27  3.000
 LP3  H232  C23  C22   109.39  3.000
 LP3  H231  C23  C22   109.32  3.000
 LP3  C24   C23  C22   113.30  3.000
 LP3  H242  C24  H241  105.99  3.000
 LP3  H242  C24  C25   109.34  3.000
 LP3  H241  C24  C25   109.37  3.000
 LP3  H242  C24  C23   109.29  3.000
 LP3  H241  C24  C23   109.31  3.000
 LP3  C25   C24  C23   113.28  3.000
 LP3  H252  C25  H251  105.99  3.000
 LP3  H252  C25  C26   109.34  3.000
 LP3  H251  C25  C26   109.29  3.000
 LP3  H252  C25  C24   109.41  3.000
 LP3  H251  C25  C24   109.31  3.000
 LP3  C26   C25  C24   113.25  3.000
 LP3  H262  C26  H261  105.96  3.000
 LP3  H262  C26  C27   109.26  3.000
 LP3  H261  C26  C27   109.31  3.000
 LP3  H262  C26  C25   109.32  3.000
 LP3  H261  C26  C25   109.33  3.000
 LP3  C27   C26  C25   113.38  3.000
 LP3  H272  C27  H271  106.00  3.000
 LP3  H272  C27  C28   109.63  3.000
 LP3  H271  C27  C28   109.62  3.000
 LP3  H272  C27  C26   109.36  3.000
 LP3  H271  C27  C26   109.25  3.000
 LP3  C28   C27  C26   112.76  3.000
 LP3  H283  C28  H282  107.54  3.000
 LP3  H283  C28  H281  107.67  3.000
 LP3  H282  C28  H281  107.59  3.000
 LP3  H283  C28  C27   111.07  3.000
 LP3  H282  C28  C27   111.05  3.000
 LP3  H281  C28  C27   111.73  3.000
 LP3  C8    N    C7    108.05  3.000
 LP3  C8    N    C6    109.36  3.000
 LP3  C7    N    C6    108.81  3.000
 LP3  C8    N    C5    112.14  3.000
 LP3  C7    N    C5    106.96  3.000
 LP3  C6    N    C5    111.38  3.000
 LP3  HO2   O2   C2    108.88  3.000
 LP3  C11   O3   C3    117.60  3.000
 LP3  P     O3P  C1    118.14  3.000
 LP3  P     O4P  C4    120.87  3.000
 LP3  O4P   P    O3P    93.45  3.000
 LP3  O4P   P    O2P   109.96  3.000
 LP3  O3P   P    O2P   109.81  3.000
 LP3  O4P   P    O1P   109.79  3.000
 LP3  O3P   P    O1P   110.29  3.000
 LP3  O2P   P    O1P   120.26  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 LP3  Var_01  O1P   P    O3P  C1    -62.43  30.0  3
 LP3  Var_02  C12   C11  O3   C3    178.99  30.0  1
 LP3  Var_03  C6    N    C5   C4     49.78  30.0  3
 LP3  Var_04  C14   C13  C12  C11   175.16  30.0  3
 LP3  Var_05  C15   C14  C13  C12   176.66  30.0  3
 LP3  Var_06  O3    C11  C12  C13   154.40  30.0  1
 LP3  Var_07  C16   C15  C14  C13   174.43  30.0  3
 LP3  Var_08  C17   C16  C15  C14   178.01  30.0  3
 LP3  Var_09  C18   C17  C16  C15   177.71  30.0  3
 LP3  Var_10  C19   C18  C17  C16   179.23  30.0  3
 LP3  Var_11  C20   C19  C18  C17   179.19  30.0  3
 LP3  Var_12  C21   C20  C19  C18   179.80  30.0  3
 LP3  Var_13  C22   C21  C20  C19   179.68  30.0  3
 LP3  Var_14  C23   C22  C21  C20  -179.87  30.0  3
 LP3  Var_15  C24   C23  C22  C21   179.82  30.0  3
 LP3  Var_16  C25   C24  C23  C22  -179.62  30.0  3
 LP3  Var_17  C26   C25  C24  C23   179.88  30.0  3
 LP3  Var_18  C27   C26  C25  C24  -179.46  30.0  3
 LP3  Var_19  C28   C27  C26  C25   179.92  30.0  3
 LP3  Var_20  O4P   C4   C5   N      70.15  30.0  1
 LP3  Var_21  H61   C6   N    C5     53.25  30.0  3
 LP3  Var_22  H71   C7   N    C5     58.87  30.0  3
 LP3  Var_23  H81   C8   N    C5     69.95  30.0  3
 LP3  Var_24  H31   C3   O3   C11   -64.44  30.0  2
 LP3  Var_25  H281  C28  C27  C26  -179.47  30.0  3
 LP3  Var_26  H11   C1   O3P  P      32.51  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 LP3  chir_01  C2  C1  C3  O2  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 LP3  plan-1  C11  0.020
 LP3  plan-1  C12  0.020
 LP3  plan-1  O3   0.020
 LP3  plan-1  O11  0.020

